Krishnan Raghavachari

Indiana University Bloomington — United States

Physics and Astronomy · Physical Sciences

92h-index60.1kcitations489works2.72yr avg
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Research Topics

Advanced Chemical Physics Studies(195), Spectroscopy and Quantum Chemical Studies(58), Molecular Junctions and Nanostructures(48), Semiconductor materials and devices(44), Chemical Thermodynamics and Molecular Structure(40)

Publications489 total

Anion Binding by Macrocyclic Receptors: Computational Landscape of 1:1 and 2:1 Stoichiometries
Journal of Computational Chemistry·2025Open Access
Evidence of HF Loss in C or C <sup>–</sup> + C <sub>6</sub> F <sub> <i>x</i> </sub> H <sub> 6– <i>x</i> </sub> (1 ≤ <i>x</i> ≤ 5) Reactions
The Journal of Physical Chemistry A·2025
Bambusuril Small-Molecule Ionic Isolation Lattices for Exciton Coupled Dimers and Dicationic Fluorophores
Journal of the American Chemical Society·2025· 1 cited
Combining molecular fragmentation and machine learning for accurate prediction of adiabatic ionization potentials
Pure and Applied Chemistry·2025· 1 cited
Electrocatalytic Reduction of CO<sub>2</sub> to Formate by Mononuclear Mo‐Diimine Complexes Through a Mo‐Hydride Intermediate
ChemCatChem·2025
Computer-aided design of triazolo-cages as anion receptors
Physical Chemistry Chemical Physics·2025· 1 citedOpen Access
Accelerated Computer-Aided Screening of Optical Materials: Investigating the Potential of Δ-SCF Methods to Predict Emission Maxima of Large Dye Molecules
The Journal of Physical Chemistry A·2024· 3 cited
Stepping-Stone CBH: Benchmark and Application of a Multilayered Isodesmic-Based Correction Scheme
Journal of Chemical Theory and Computation·2024· 3 cited
Autobiography of Krishnan Raghavachari
The Journal of Physical Chemistry A·2024· 1 citedOpen Access
Toward Post-Hartree–Fock Accuracy for Protein–Ligand Affinities Using the Molecules-in-Molecules Fragmentation-Based Method
Journal of Chemical Theory and Computation·2024· 12 cited
Solvent-Dependent Folding Behavior of a Helix-Forming Aryl-Triazole Foldamer
The Journal of Physical Chemistry B·2024· 3 cited
Leveraging DFT and Molecular Fragmentation for Chemically Accurate p<i>K</i><sub>a</sub> Prediction Using Machine Learning
Journal of Chemical Information and Modeling·2024· 8 cited
Extracting recalcitrant redox data on fluorophores to pair with optical data for predicting small-molecule, ionic isolation lattices
Digital Discovery·2024· 2 citedOpen Access
Vibrational Analysis of Constrained Molecular Systems
The Journal of Physical Chemistry A·2023· 3 cited
Towards Post-Hartree-Fock Accuracy for Protein-Ligand Affinities Using the Molecules-in-Molecules Fragmentation-Based Method
2023· 2 citedOpen Access
Structure Dependence of CO<sub>2</sub> Reduction Electrocatalyzed by Metal–Nanographene Complexes: A Computational Study
The Journal of Physical Chemistry A·2023
Fragment-based models for dissociation of strong acids in water: Electrostatic embedding minimizes the dependence on the fragmentation schemes
The Journal of Chemical Physics·2023
Investigating the Stacking Interactions Responsible for Driving 3D Self-Association of Tricarb Macrocycles
The Journal of Physical Chemistry A·2023· 4 cited
Introduction to “Advanced Electronic Structure Methods in Computational Quantum Chemistry”
Elsevier eBooks·2023
MIM-ML: A Novel Quantum Chemical Fragment-Based Random Forest Model for Accurate Prediction of NMR Chemical Shifts of Nucleic Acids
Journal of Chemical Theory and Computation·2023· 13 cited
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Frequent Co-authors

Larry A. Curtiss(20), John A. Pople(19), Paul C. Redfern(14), Gary W. Trucks(8), Martin Head‐Gordon(5), Yves J. Chabal(5), Vitaly A. Rassolov(2), Anwar G. Baboul(2), G. S. Higashi(2), J. Stephen Binkley(2), Celeste McMichael Rohlfing(2), Paul von Ragué Schleyer(2), Boris B. Stefanov(2), Douglas J. Fox(1), Christopher W. Jones(1), Robert C. Haddon(1), Louis E. Brus(1), C. M. Varma(1), Jan Zaanen(1), Nicholas C. Handy(1)